66191 - Theoretical and Computational Chemistry M

Learning outcomes

At the end of the course the student knows the main mathematical models that are used in chemistry, mainly the simplest ones. The focus is on the ideas that inspire the models, how they are translated into mathematical equations, and on the comparison with experiments. The student will acquire critical knowledge of the potentials and limitations of computational chemistry methods and programs.

Course contents

Pre-requisites

Knowledge of the fundamentals of classical, quantum and statistical mechanics. Chemical kinetics and basic knowledge of surface science.

Program

The contents of the program concern:

• Theoretical methods in computational chemistry, from molecular systems to condensed phases.
• Initial and boundary conditions for computational models
• Theoretical methods for catalysis (homogeneous, heterogeneous and enzymatic), for nanomaterials and for photochemistry.
• Computational experiments: simulations of the main observables, theoretical predictions and in silico design

The computational laboratory sessions include the introduction to advanced computing on cluster computers and the application of the theoretical methods introduced during lectures.

Readings/Bibliography

Attila-Szabo, Neil S. Ostlund, "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory", (Dover Pubns, 1996)

Wolfram Koch, Max C. Holthausen, "A Chemist's Guide to Density Functional Theory", 2nd Edition, (Wiley, 2001)

Christopher J. Cramer, "Essentials of Computational Chemistry: Theories and Models", 2nd edition, (Wiley, 2004)

Michael P. Allen and Dominic J. Tildesley, "Computer Simulation of Liquids'', 2nd edition, (Oxford University Press, 2017).

Daan Frenkel and Berend Smit, "Understanding Molecular Simulation: from Algorithms to Applications'', 2nd edition, (Academic Press, 2001).

Teaching methods

Frontal lessons with electronic whiteboard and / or supported by powerpoint presentations. Computer exercises with practice in the use of clusters.

Assessment methods

Learning will be verified through the evaluation of an oral presentation of the work performed in the laboratory.

Teaching tools

Digital blackboard with videoprojector, practical activities are performed in the informatic laboratories.

Students with learning or other types of disabilities are invited to contact the Servizio Studenti con Disabilità e DSA of the University of Bologna, the reference teacher of the Department, or the course teacher to establish appropriate inverventions concerning learning material and classroom adjustments.

Office hours

See the website of Ivan Rivalta